From owner-chemistry@ccl.net Sun Feb 4 10:28:00 2007 From: "Muneerah Mogren mmogren(0)ksu.edu.sa" To: CCL Subject: CCL:G: the electronic state of the clusters Message-Id: <-33519-070204075701-3933-Ovk+MVqsl0l6ZmSugkDIhw:-:server.ccl.net> X-Original-From: Muneerah Mogren Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Date: Sun, 04 Feb 2007 15:56:40 +0300 MIME-Version: 1.0 Sent to CCL by: Muneerah Mogren [mmogren**ksu.edu.sa] =0D =0D

Dear all CCL user
I am using the G03 program to calculate the electronic energy of some clust= ers. I am interested also to know the electronic state of the clusters. I f= ound that the G03 program sometimes writes the electronic state of the clus= ter, as is the case for C2, as in the following line: The electronic state = of the initial guess is 1-SGG. However, for other clusters as Si2 it does n= ot type this line. Does anyone know why the G03 program does this and what = to do to get the electronic state of the cluster. Thanking you in advance. =

=0D

Best regards

=0D

Muneerah

=0D
---- Msg sent via KSU Webmail - http://atmail.com/ From owner-chemistry@ccl.net Sun Feb 4 11:03:00 2007 From: "Osman Guner oguner]~[turquoisecons.com" To: CCL Subject: CCL: 2007 FIZ-CINF Scholarships - Call for Applications ... Message-Id: <-33520-070203170943-12345-763Fwc+5a3NIk5Ahf+FWzQ##server.ccl.net> X-Original-From: "Osman Guner" Date: Sat, 3 Feb 2007 21:05:39 -0800 Sent to CCL by: "Osman Guner" [oguner**turquoisecons.com] CINF Scholarship for Scientific Excellence Sponsored by FIZ Chemie Berlin The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by FIZ CHemie Berlin is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Three scholarships valued at $1,000 each will be given out at the 234th ACS National Meeting in Boston, August 19 -23, 2007. Applicants have to be enrolled at a certified college or university. They have to present a poster during the Sci-Mix session at the National Meeting. Abstracts for the posters have to be submitted electronically through OASYS before April 2, 2007. Please, go to http://oasys.acs.org/acs/234nm/cinf/papers/index.cgi and click on Sci-Mix. To enter your abstract, just follow the instructions. At the same time, inform the Chair of the selection committee, Guenter Grethe at ggrethe]_[comcast.net, that you are applying for a scholarship. Additionally, a 2,000-word long abstract describing the work to be presented has to be sent in electronic form to the Chair of the selection committee by June 15, 2007. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced at the meeting. The contents shall reflect upon the student's work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked "Winner of the CINF-FIZ Chemie Berlin Academic Scientific Excellence" at the poster session. Guenter Grethe -- Dr. Guenter Grethe 352 Channing Way Alameda, CA 94502-7409 Tel/Fax: 510-865-5152 Mobile: 510-333-7526 e-mail: ggrethe]_[comcast.net From owner-chemistry@ccl.net Sun Feb 4 11:37:00 2007 From: "Petrina Kamya petrina.k]~[gmail.com" To: CCL Subject: CCL:G: Error when writing wfn on gaussian 03 Message-Id: <-33521-070204111845-9430-zuFBt9uH3taLXj6n3FserA#,#server.ccl.net> X-Original-From: "Petrina Kamya" Date: Sun, 4 Feb 2007 11:18:41 -0500 Sent to CCL by: "Petrina Kamya" [petrina.k : gmail.com] Hello, I would like to thank you all who responded to my query and summarize some of the replies I got for your information. 1)What you found in Gaussian log file (output file) after the 999th eigen states was not any error or mistakes. In Gaussian program the format statement for the eigen states is only for 3 integers. So if you have more than 999 eigen states, the formatting will not be correct and they print the eigen states for 1000 as only 3 stars (***). The solution is, you can change the formatting statement in Gaussian source file. However, most likely you will not need the 1000th eigen states unless, you are seriously looking for something beyond 1000th eg. states. Anyway, whatever important information (eigen values) will be written on the next column. Only thing, you have to manually check the states beyond 1000 eg. states. 2) Try replacing the *** with appropriate numbers, e.g. 1000, 1001, etc. 3) In the log file, the problem has to do with the integer definition (I believe it can only handle three places). You may have have come across a similar thing in frequency calculations and forces during optimization. As for the AIM2000 error, I'm not sure of they are related - have you checked into the program limitations (i.e., number of atomic centres and number of basis functions, etc.). For example, the demo version is limited to a max of 8 nuclei, 14 orbitals and 128 primitives. Thanks again! Petrina